4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C22H22N6OS — CID 16734109

IUPAC4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCCNC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C22H22N6OS/c1-2-23-22(29)28-9-6-14(7-10-28)19-12-16-17(5-8-24-21(16)27-19)26-15-3-4-18-20(11-15)30-13-25-18/h3-6,8,11-13H,2,7,9-10H2,1H3,(H,23,29)(H2,24,26,27)
InChIKeyNPSSULDVOUPPER-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.73
Rot. Bonds4

About 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 16734109) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID16734109
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCCNC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C22H22N6OS/c1-2-23-22(29)28-9-6-14(7-10-28)19-12-16-17(5-8-24-21(16)27-19)26-15-3-4-18-20(11-15)30-13-25-18/h3-6,8,11-13H,2,7,9-10H2,1H3,(H,23,29)(H2,24,26,27)
InChIKeyNPSSULDVOUPPER-UHFFFAOYSA-N
XLogP4.73
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 16734109) is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide is CCNC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is NPSSULDVOUPPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-2-23-22(29)28-9-6-14(7-10-28)19-12-16-17(5-8-24-21(16)27-19)26-15-3-4-18-20(11-15)30-13-25-18/h3-6,8,11-13H,2,7,9-10H2,1H3,(H,23,29)(H2,24,26,27).
What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-ethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 16734109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).